INVESTIGADORES
PEREYRA Rodolfo Guillermo
artículos
Título:
Homogeneous nucleation in supercooled liquid water. Determination of ice germ size and activation energy barrier in Molecular Dynamics simulations
Autor/es:
PEREYRA, RODOLFO GUILLERMO; SEBASTIANELLI, PAOLO; AVILA, ELDO EDGARDO
Revista:
MOLECULAR SIMULATION
Editorial:
TAYLOR & FRANCIS LTD
Referencias:
Lugar: Londres; Año: 2022
ISSN:
0892-7022
Resumen:
Homogeneous freezing nucleation occurs in supercooled liquid water by the formation of critical-sizedice embryos. Molecular Dynamics simulations were performed sowing a solid embryo into liquid andmonitoring the subsequent system evolution. The size of critical ice embryos and the activationenergy barrier associated with the incorporation of molecules into the germ were estimated using theTIP5P-E water model for three different temperatures: 237, 240 and 244 K. The results show how MDsimulations provide reliable outcomes for the study of both parameters.
